4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid

C23H15Cl2N3O7S — CID 18971392

IUPAC4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid
SMILESCC(=O)N(c1ccc(C(=O)O)cc1)n1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C23H15Cl2N3O7S/c1-13(29)26(17-7-2-14(3-8-17)22(31)32)27-20-12-16(25)6-11-19(20)21(30)28(23(27)33)36(34,35)18-9-4-15(24)5-10-18/h2-12H,1H3,(H,31,32)
InChIKeyFWIYCDGIHSCPOA-UHFFFAOYSA-N
MW548.36 g/mol
LogP3.22
Rot. Bonds5

About 4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid

4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid (PubChem CID 18971392) has the molecular formula C23H15Cl2N3O7S and a molecular weight of 548.36 g/mol. Its IUPAC name is 4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid
PubChem CID18971392
Molecular FormulaC23H15Cl2N3O7S
Molecular Weight548.36 g/mol
Exact Mass547.00
IUPAC Name4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid
SMILESCC(=O)N(c1ccc(C(=O)O)cc1)n1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C23H15Cl2N3O7S/c1-13(29)26(17-7-2-14(3-8-17)22(31)32)27-20-12-16(25)6-11-19(20)21(30)28(23(27)33)36(34,35)18-9-4-15(24)5-10-18/h2-12H,1H3,(H,31,32)
InChIKeyFWIYCDGIHSCPOA-UHFFFAOYSA-N
XLogP3.22
TPSA135.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid?
The IUPAC name of 4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid (CID 18971392) is 4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid.
What is the SMILES notation for 4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid?
The canonical SMILES for 4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid is CC(=O)N(c1ccc(C(=O)O)cc1)n1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of 4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid?
The InChIKey is FWIYCDGIHSCPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O7S/c1-13(29)26(17-7-2-14(3-8-17)22(31)32)27-20-12-16(25)6-11-19(20)21(30)28(23(27)33)36(34,35)18-9-4-15(24)5-10-18/h2-12H,1H3,(H,31,32).
What are the key properties of 4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid?
4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid has a molecular weight of 548.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]benzoic acid is sourced from PubChem (CID 18971392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).